REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 1vr3_1_A DATA FIRST_RESID 2 DATA SEQUENCE VQAWYXDEST ADPRKPHRAQ PDRPVSLEQL RTLGVLYWKL DADKYENDPE DATA SEQUENCE LEKIRKXRNY SWXDIITICK DTLPNYEEKI KXFFEEHLHL DEEIRYILEG DATA SEQUENCE SGYFDVRDKE DKWIRISXEK GDXITLPAGI YHRFTLDEKN YVKAXRLFVG DATA SEQUENCE EPVWTPYNRP ADHFDARVQY XSFLEGTA VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 V HA 0.000 nan 4.120 nan 0.000 0.244 2 V C 0.000 176.061 176.094 -0.055 0.000 1.182 2 V CA 0.000 62.224 62.300 -0.128 0.000 1.235 2 V CB 0.000 31.526 31.823 -0.495 0.000 1.184 3 Q N 3.631 123.470 119.800 0.064 0.000 2.282 3 Q HA 0.870 5.210 4.340 0.000 0.000 0.260 3 Q C -0.321 175.757 176.000 0.129 0.000 0.964 3 Q CA -0.112 55.805 55.803 0.189 0.000 0.880 3 Q CB 2.152 31.115 28.738 0.374 0.000 1.286 3 Q HN 1.186 nan 8.270 nan 0.000 0.445 4 A N 2.429 125.326 122.820 0.127 0.000 2.539 4 A HA 0.859 5.179 4.320 0.000 0.000 0.296 4 A C -1.903 175.761 177.584 0.134 0.000 1.073 4 A CA -0.677 51.291 52.037 -0.114 0.000 0.700 4 A CB 1.294 20.199 19.000 -0.158 0.000 1.296 4 A HN 0.746 nan 8.150 nan 0.000 0.405 5 W N -0.411 120.859 121.300 -0.050 0.000 3.137 5 W HA 0.725 5.385 4.660 0.000 0.000 0.324 5 W C -1.493 174.979 176.519 -0.079 0.000 1.253 5 W CA -1.129 56.197 57.345 -0.030 0.000 1.183 5 W CB 0.210 29.685 29.460 0.024 0.000 1.424 5 W HN 0.661 nan 8.180 nan 0.000 0.566 9 E N -0.148 120.144 120.200 0.153 0.000 2.476 9 E HA 0.130 4.481 4.350 0.000 0.000 0.196 9 E C -0.186 176.487 176.600 0.121 0.000 1.029 9 E CA -0.296 56.179 56.400 0.125 0.000 0.896 9 E CB 0.104 29.860 29.700 0.093 0.000 1.012 9 E HN 0.255 nan 8.360 nan 0.000 0.475 10 S N 1.142 116.945 115.700 0.172 0.000 2.548 10 S HA 0.140 4.610 4.470 0.000 0.000 0.277 10 S C 0.955 175.633 174.600 0.130 0.000 1.315 10 S CA 0.187 58.496 58.200 0.183 0.000 1.050 10 S CB 0.969 64.333 63.200 0.273 0.000 0.918 10 S HN 0.324 nan 8.310 nan 0.000 0.497 11 T N 2.031 116.642 114.554 0.096 0.000 3.105 11 T HA 0.501 4.851 4.350 0.000 0.000 0.253 11 T C 0.483 175.227 174.700 0.074 0.000 1.047 11 T CA 0.019 62.150 62.100 0.052 0.000 0.944 11 T CB -0.000 68.901 68.868 0.055 0.000 1.016 11 T HN 0.677 nan 8.240 nan 0.000 0.544 12 A N 1.574 124.475 122.820 0.135 0.000 2.302 12 A HA 0.532 4.852 4.320 0.000 0.000 0.285 12 A C 0.026 177.723 177.584 0.187 0.000 1.105 12 A CA -0.509 51.602 52.037 0.123 0.000 0.816 12 A CB -0.087 18.974 19.000 0.100 0.000 1.067 12 A HN 0.412 nan 8.150 nan 0.000 0.489 13 D N 0.961 121.422 120.400 0.101 0.000 3.082 13 D HA -0.122 4.518 4.640 0.000 0.000 0.234 13 D C -1.880 174.515 176.300 0.157 0.000 1.159 13 D CA 0.924 54.976 54.000 0.086 0.000 0.875 13 D CB -0.852 39.986 40.800 0.063 0.000 0.946 13 D HN 0.410 nan 8.370 nan 0.000 0.411 14 P HA -0.158 nan 4.420 nan 0.000 0.221 14 P C 1.245 178.463 177.300 -0.138 0.000 1.145 14 P CA 0.968 63.917 63.100 -0.251 0.000 0.795 14 P CB 0.273 31.432 31.700 -0.902 0.000 0.775 15 R N -0.381 120.081 120.500 -0.064 0.000 2.275 15 R HA 0.097 4.437 4.340 0.000 0.000 0.199 15 R C 0.996 177.423 176.300 0.212 0.000 0.989 15 R CA 0.272 56.401 56.100 0.049 0.000 1.016 15 R CB -0.124 30.162 30.300 -0.024 0.000 0.918 15 R HN 0.320 nan 8.270 nan 0.000 0.473 16 K N 0.998 121.492 120.400 0.156 0.000 2.219 16 K HA 0.052 4.372 4.320 0.000 0.000 0.258 16 K C -1.795 174.895 176.600 0.151 0.000 1.008 16 K CA -1.487 54.852 56.287 0.087 0.000 0.928 16 K CB 0.410 32.831 32.500 -0.132 0.000 0.983 16 K HN -0.228 nan 8.250 nan 0.000 0.484 17 P HA -0.135 nan 4.420 nan 0.000 0.219 17 P C -0.724 176.697 177.300 0.201 0.000 1.150 17 P CA 1.026 64.200 63.100 0.124 0.000 0.814 17 P CB 0.133 31.834 31.700 0.002 0.000 0.787 18 H N -1.754 117.339 119.070 0.039 0.000 2.770 18 H HA -0.139 4.417 4.556 0.000 0.000 0.309 18 H C -0.073 175.336 175.328 0.134 0.000 1.206 18 H CA 0.321 56.414 56.048 0.074 0.000 1.147 18 H CB -1.779 28.027 29.762 0.074 0.000 1.422 18 H HN 0.338 nan 8.280 nan 0.000 0.420 19 R N 0.267 120.750 120.500 -0.028 0.000 2.442 19 R HA 0.420 4.760 4.340 0.000 0.000 0.291 19 R C 0.831 177.140 176.300 0.016 0.000 1.069 19 R CA 0.394 56.381 56.100 -0.188 0.000 1.022 19 R CB 0.777 30.746 30.300 -0.550 0.000 0.976 19 R HN 0.333 nan 8.270 nan 0.000 0.443 20 A N 3.176 126.078 122.820 0.137 0.000 2.466 20 A HA 0.032 4.352 4.320 0.000 0.000 0.238 20 A C -0.223 177.389 177.584 0.048 0.000 1.074 20 A CA 0.035 52.146 52.037 0.122 0.000 0.774 20 A CB 0.447 19.556 19.000 0.182 0.000 1.015 20 A HN 0.513 nan 8.150 nan 0.000 0.498 21 Q N 1.588 121.409 119.800 0.036 0.000 2.310 21 Q HA 0.465 4.805 4.340 0.000 0.000 0.270 21 Q C -2.233 173.777 176.000 0.016 0.000 1.025 21 Q CA -1.361 54.448 55.803 0.011 0.000 0.772 21 Q CB 1.446 30.181 28.738 -0.004 0.000 1.253 21 Q HN 0.776 nan 8.270 nan 0.000 0.450 22 P HA 0.235 nan 4.420 nan 0.000 0.274 22 P C -0.506 176.807 177.300 0.020 0.000 1.246 22 P CA -0.487 62.617 63.100 0.007 0.000 0.795 22 P CB 0.888 32.593 31.700 0.007 0.000 1.006 23 D N 1.224 121.629 120.400 0.008 0.000 2.525 23 D HA -0.003 4.637 4.640 0.000 0.000 0.235 23 D C 0.280 176.626 176.300 0.078 0.000 1.137 23 D CA 0.760 54.773 54.000 0.022 0.000 0.868 23 D CB 0.348 41.143 40.800 -0.008 0.000 1.180 23 D HN 0.267 nan 8.370 nan 0.000 0.465 24 R N 3.065 123.659 120.500 0.156 0.000 2.494 24 R HA 0.258 4.599 4.340 0.000 0.000 0.284 24 R C -2.304 174.187 176.300 0.318 0.000 1.525 24 R CA -1.428 54.807 56.100 0.226 0.000 1.460 24 R CB 1.822 32.276 30.300 0.256 0.000 1.134 24 R HN 0.257 nan 8.270 nan 0.000 0.592 25 P HA 0.090 nan 4.420 nan 0.000 0.272 25 P C -0.327 177.088 177.300 0.193 0.000 1.223 25 P CA -0.221 63.012 63.100 0.223 0.000 0.784 25 P CB 1.333 33.123 31.700 0.149 0.000 0.923 26 V N 1.867 121.859 119.914 0.130 0.000 2.540 26 V HA 0.305 4.425 4.120 0.000 0.000 0.302 26 V C 0.714 176.822 176.094 0.024 0.000 1.035 26 V CA -0.442 61.890 62.300 0.052 0.000 0.873 26 V CB 1.660 33.432 31.823 -0.086 0.000 0.992 26 V HN 0.759 nan 8.190 nan 0.000 0.428 27 S N 4.578 120.290 115.700 0.021 0.000 2.652 27 S HA 0.514 4.984 4.470 0.000 0.000 0.270 27 S C 1.019 175.597 174.600 -0.036 0.000 1.243 27 S CA -0.678 57.520 58.200 -0.003 0.000 0.999 27 S CB 1.029 64.237 63.200 0.012 0.000 0.973 27 S HN 0.517 nan 8.310 nan 0.000 0.544 28 L N 0.417 121.603 121.223 -0.062 0.000 2.079 28 L HA -0.103 4.237 4.340 0.000 0.000 0.210 28 L C 3.197 180.043 176.870 -0.040 0.000 1.081 28 L CA 1.699 56.490 54.840 -0.081 0.000 0.752 28 L CB -0.880 41.120 42.059 -0.100 0.000 0.896 28 L HN 0.882 nan 8.230 nan 0.000 0.433 29 E N -0.072 120.116 120.200 -0.020 0.000 2.077 29 E HA -0.265 4.085 4.350 0.000 0.000 0.193 29 E C 2.111 178.714 176.600 0.005 0.000 0.989 29 E CA 1.653 58.050 56.400 -0.005 0.000 0.800 29 E CB -0.182 29.519 29.700 0.003 0.000 0.746 29 E HN 0.637 nan 8.360 nan 0.000 0.452 30 Q N -0.415 119.391 119.800 0.009 0.000 2.124 30 Q HA -0.035 4.305 4.340 0.000 0.000 0.202 30 Q C 2.576 178.588 176.000 0.020 0.000 0.977 30 Q CA 1.617 57.434 55.803 0.023 0.000 0.850 30 Q CB -0.265 28.495 28.738 0.038 0.000 0.901 30 Q HN 0.400 nan 8.270 nan 0.000 0.429 31 L N 0.273 121.494 121.223 -0.003 0.000 2.083 31 L HA -0.183 4.157 4.340 0.000 0.000 0.209 31 L C 2.465 179.353 176.870 0.030 0.000 1.083 31 L CA 1.146 55.985 54.840 -0.001 0.000 0.752 31 L CB -0.331 41.703 42.059 -0.042 0.000 0.899 31 L HN 0.185 nan 8.230 nan 0.000 0.433 32 R N -0.356 120.157 120.500 0.021 0.000 2.115 32 R HA -0.131 4.209 4.340 0.000 0.000 0.230 32 R C 2.367 178.738 176.300 0.119 0.000 1.111 32 R CA 1.794 57.925 56.100 0.050 0.000 0.976 32 R CB -0.587 29.727 30.300 0.022 0.000 0.870 32 R HN 0.520 nan 8.270 nan 0.000 0.445 33 T N -0.793 113.807 114.554 0.076 0.000 2.929 33 T HA -0.060 4.290 4.350 0.000 0.000 0.271 33 T C 1.727 176.507 174.700 0.133 0.000 1.085 33 T CA 0.903 63.035 62.100 0.053 0.000 1.125 33 T CB -0.147 68.722 68.868 0.002 0.000 0.874 33 T HN 0.171 nan 8.240 nan 0.000 0.494 34 L N 0.355 121.692 121.223 0.191 0.000 2.591 34 L HA 0.389 4.729 4.340 0.000 0.000 0.228 34 L C 2.117 179.252 176.870 0.441 0.000 1.133 34 L CA 0.377 55.397 54.840 0.300 0.000 0.880 34 L CB -0.570 41.615 42.059 0.211 0.000 1.033 34 L HN 0.584 nan 8.230 nan 0.000 0.450 35 G N 0.237 109.270 108.800 0.387 0.000 2.157 35 G HA2 -0.247 3.713 3.960 0.000 0.000 0.248 35 G HA3 -0.247 3.713 3.960 0.000 0.000 0.248 35 G C 0.203 175.115 174.900 0.020 0.000 0.979 35 G CA -0.011 45.180 45.100 0.153 0.000 0.650 35 G HN 0.116 nan 8.290 nan 0.000 0.529 36 V N 2.015 121.948 119.914 0.032 0.000 2.432 36 V HA 0.599 4.719 4.120 0.000 0.000 0.271 36 V C 0.803 176.844 176.094 -0.089 0.000 1.046 36 V CA -0.213 62.062 62.300 -0.043 0.000 0.945 36 V CB 1.267 33.071 31.823 -0.031 0.000 0.992 36 V HN 0.340 nan 8.190 nan 0.000 0.471 37 L N 5.301 126.424 121.223 -0.167 0.000 2.322 37 L HA 0.669 5.009 4.340 0.000 0.000 0.269 37 L C -0.973 175.618 176.870 -0.465 0.000 1.012 37 L CA -0.895 53.728 54.840 -0.361 0.000 0.815 37 L CB 1.785 43.544 42.059 -0.500 0.000 1.295 37 L HN 0.635 nan 8.230 nan 0.000 0.438 38 Y N 1.048 120.852 120.300 -0.827 0.000 2.470 38 Y HA 0.560 5.110 4.550 0.000 0.000 0.341 38 Y C -1.909 173.569 175.900 -0.705 0.000 1.021 38 Y CA -0.985 56.778 58.100 -0.562 0.000 1.025 38 Y CB 1.816 40.113 38.460 -0.271 0.000 1.266 38 Y HN 0.428 nan 8.280 nan 0.000 0.448 39 W N 4.749 125.485 121.300 -0.940 0.000 3.032 39 W HA 0.401 5.061 4.660 -0.000 0.000 0.335 39 W C -1.230 174.678 176.519 -1.018 0.000 1.154 39 W CA -1.106 55.774 57.345 -0.775 0.000 1.204 39 W CB 2.376 31.600 29.460 -0.394 0.000 1.416 39 W HN 0.461 nan 8.180 nan 0.000 0.521 40 K N 2.345 122.549 120.400 -0.327 0.000 2.235 40 K HA 0.697 5.017 4.320 0.000 0.000 0.266 40 K C -1.331 175.256 176.600 -0.022 0.000 0.980 40 K CA -0.008 56.216 56.287 -0.106 0.000 0.849 40 K CB 0.870 33.441 32.500 0.119 0.000 1.098 40 K HN 0.498 nan 8.250 nan 0.000 0.445 41 L N 1.665 122.896 121.223 0.014 0.000 2.283 41 L HA 0.433 4.773 4.340 0.000 0.000 0.259 41 L C -0.754 176.211 176.870 0.159 0.000 1.027 41 L CA -1.298 53.563 54.840 0.036 0.000 0.828 41 L CB 1.860 43.847 42.059 -0.120 0.000 1.380 41 L HN 0.653 nan 8.230 nan 0.000 0.425 42 D N 0.772 121.261 120.400 0.148 0.000 2.393 42 D HA 0.272 4.912 4.640 0.000 0.000 0.232 42 D C 0.640 177.073 176.300 0.222 0.000 1.192 42 D CA -0.091 54.002 54.000 0.155 0.000 0.882 42 D CB 1.824 42.685 40.800 0.103 0.000 1.038 42 D HN 0.593 nan 8.370 nan 0.000 0.499 43 A N 4.062 127.016 122.820 0.224 0.000 2.121 43 A HA -0.136 4.185 4.320 0.000 0.000 0.218 43 A C 1.640 179.343 177.584 0.198 0.000 1.154 43 A CA 0.794 52.941 52.037 0.183 0.000 0.679 43 A CB -0.024 18.989 19.000 0.022 0.000 0.795 43 A HN 0.536 nan 8.150 nan 0.000 0.458 44 D N 0.118 120.608 120.400 0.150 0.000 2.264 44 D HA -0.080 4.560 4.640 0.000 0.000 0.208 44 D C 1.187 177.534 176.300 0.078 0.000 0.966 44 D CA 0.996 55.069 54.000 0.122 0.000 0.864 44 D CB -0.109 40.735 40.800 0.073 0.000 0.933 44 D HN 0.478 nan 8.370 nan 0.000 0.499 45 K N 0.573 121.030 120.400 0.096 0.000 2.469 45 K HA 0.013 4.333 4.320 0.000 0.000 0.201 45 K C 1.383 177.999 176.600 0.026 0.000 1.028 45 K CA -0.261 56.044 56.287 0.031 0.000 1.170 45 K CB 0.068 32.597 32.500 0.049 0.000 0.874 45 K HN 0.315 nan 8.250 nan 0.000 0.507 46 Y N 0.056 120.385 120.300 0.048 0.000 2.333 46 Y HA -0.073 4.477 4.550 0.000 0.000 0.290 46 Y C 1.284 177.207 175.900 0.038 0.000 1.144 46 Y CA 0.945 59.091 58.100 0.077 0.000 1.228 46 Y CB -0.301 38.147 38.460 -0.020 0.000 0.985 46 Y HN 0.039 nan 8.280 nan 0.000 0.542 47 E N 0.042 119.891 120.200 -0.586 0.000 2.274 47 E HA -0.098 4.252 4.350 0.000 0.000 0.194 47 E C 0.067 176.575 176.600 -0.153 0.000 0.996 47 E CA 0.749 56.921 56.400 -0.381 0.000 0.840 47 E CB 0.045 29.454 29.700 -0.485 0.000 0.772 47 E HN 0.322 nan 8.360 nan 0.000 0.491 48 N N 0.997 119.629 118.700 -0.113 0.000 2.751 48 N HA 0.029 4.770 4.740 0.000 0.000 0.238 48 N C -2.276 173.217 175.510 -0.028 0.000 1.351 48 N CA -0.163 52.851 53.050 -0.060 0.000 0.751 48 N CB 0.750 39.196 38.487 -0.069 0.000 1.342 48 N HN -0.140 nan 8.380 nan 0.000 0.540 49 D N 2.378 122.776 120.400 -0.003 0.000 2.469 49 D HA 0.464 5.104 4.640 0.000 0.000 0.251 49 D C -1.809 174.482 176.300 -0.014 0.000 1.173 49 D CA -1.941 52.063 54.000 0.007 0.000 0.882 49 D CB 2.207 43.037 40.800 0.049 0.000 1.129 49 D HN 0.170 nan 8.370 nan 0.000 0.549 50 P HA -0.112 nan 4.420 nan 0.000 0.219 50 P C 0.991 178.262 177.300 -0.050 0.000 1.146 50 P CA 0.834 63.915 63.100 -0.032 0.000 0.808 50 P CB 0.509 32.194 31.700 -0.025 0.000 0.779 51 E N -0.777 119.393 120.200 -0.050 0.000 2.107 51 E HA -0.109 4.241 4.350 0.000 0.000 0.191 51 E C 1.885 178.400 176.600 -0.142 0.000 0.982 51 E CA 0.696 57.048 56.400 -0.080 0.000 0.809 51 E CB -0.850 28.815 29.700 -0.059 0.000 0.756 51 E HN 0.214 nan 8.360 nan 0.000 0.459 52 L N 1.576 122.723 121.223 -0.128 0.000 2.056 52 L HA -0.123 4.217 4.340 0.000 0.000 0.207 52 L C 2.130 178.907 176.870 -0.156 0.000 1.078 52 L CA 1.786 56.517 54.840 -0.181 0.000 0.749 52 L CB -0.363 41.646 42.059 -0.085 0.000 0.901 52 L HN -0.096 nan 8.230 nan 0.000 0.433 53 E N -0.085 120.057 120.200 -0.098 0.000 2.110 53 E HA -0.209 4.141 4.350 0.000 0.000 0.193 53 E C 2.162 178.694 176.600 -0.114 0.000 0.988 53 E CA 1.353 57.703 56.400 -0.083 0.000 0.804 53 E CB -0.058 29.610 29.700 -0.054 0.000 0.745 53 E HN 0.456 nan 8.360 nan 0.000 0.458 54 K N -0.230 120.094 120.400 -0.126 0.000 2.063 54 K HA -0.134 4.186 4.320 0.000 0.000 0.208 54 K C 2.139 178.614 176.600 -0.208 0.000 1.048 54 K CA 1.464 57.668 56.287 -0.138 0.000 0.928 54 K CB -0.202 32.229 32.500 -0.115 0.000 0.713 54 K HN 0.201 nan 8.250 nan 0.000 0.442 55 I N 0.659 121.044 120.570 -0.309 0.000 2.202 55 I HA -0.259 3.911 4.170 0.000 0.000 0.242 55 I C 2.414 178.283 176.117 -0.413 0.000 1.091 55 I CA 1.200 62.205 61.300 -0.492 0.000 1.368 55 I CB -0.171 37.326 38.000 -0.839 0.000 1.058 55 I HN 0.112 nan 8.210 nan 0.000 0.410 56 R N 0.753 121.098 120.500 -0.258 0.000 2.081 56 R HA -0.090 4.250 4.340 0.000 0.000 0.235 56 R C 1.149 177.329 176.300 -0.201 0.000 1.131 56 R CA 0.937 56.947 56.100 -0.149 0.000 0.960 56 R CB -0.277 30.013 30.300 -0.017 0.000 0.856 56 R HN 0.334 nan 8.270 nan 0.000 0.436 60 N N 0.508 118.976 118.700 -0.386 0.000 2.776 60 N HA -0.208 4.533 4.740 0.000 0.000 0.249 60 N C -1.169 174.325 175.510 -0.027 0.000 1.111 60 N CA 0.241 53.190 53.050 -0.168 0.000 0.711 60 N CB -0.569 37.851 38.487 -0.112 0.000 1.065 60 N HN 0.084 nan 8.380 nan 0.000 0.556 61 Y N 0.946 121.230 120.300 -0.026 0.000 2.570 61 Y HA 0.149 4.699 4.550 0.000 0.000 0.336 61 Y C 1.622 177.563 175.900 0.068 0.000 1.284 61 Y CA -0.233 57.879 58.100 0.021 0.000 1.761 61 Y CB -0.169 38.279 38.460 -0.021 0.000 1.724 61 Y HN 0.187 nan 8.280 nan 0.000 0.455 62 S N -0.654 115.201 115.700 0.258 0.000 2.562 62 S HA -0.013 4.457 4.470 0.000 0.000 0.221 62 S C 0.262 175.022 174.600 0.266 0.000 0.975 62 S CA -0.333 57.986 58.200 0.199 0.000 0.918 62 S CB 0.130 63.426 63.200 0.160 0.000 0.772 62 S HN 0.639 nan 8.310 nan 0.000 0.531 66 I N 0.536 121.040 120.570 -0.109 0.000 2.465 66 I HA 0.573 4.743 4.170 0.000 0.000 0.291 66 I C -0.316 175.740 176.117 -0.102 0.000 1.014 66 I CA -0.980 60.245 61.300 -0.124 0.000 1.093 66 I CB 1.212 39.141 38.000 -0.119 0.000 1.267 66 I HN 0.517 nan 8.210 nan 0.000 0.431 67 I N 4.479 124.967 120.570 -0.137 0.000 2.608 67 I HA 0.655 4.825 4.170 0.000 0.000 0.295 67 I C -0.322 175.711 176.117 -0.139 0.000 1.049 67 I CA -0.068 61.156 61.300 -0.126 0.000 1.063 67 I CB 2.170 40.064 38.000 -0.176 0.000 1.248 67 I HN 0.774 nan 8.210 nan 0.000 0.424 68 T N 7.559 122.063 114.554 -0.082 0.000 2.809 68 T HA 0.598 4.949 4.350 0.000 0.000 0.284 68 T C -0.438 174.256 174.700 -0.011 0.000 0.992 68 T CA -0.117 61.938 62.100 -0.075 0.000 0.957 68 T CB 0.734 69.609 68.868 0.011 0.000 0.942 68 T HN 0.503 nan 8.240 nan 0.000 0.439 69 I N 4.364 124.914 120.570 -0.033 0.000 2.328 69 I HA 0.562 4.732 4.170 0.000 0.000 0.287 69 I C 0.222 176.456 176.117 0.195 0.000 1.012 69 I CA -0.561 60.813 61.300 0.123 0.000 1.195 69 I CB 0.567 38.647 38.000 0.133 0.000 1.350 69 I HN 0.794 nan 8.210 nan 0.000 0.464 70 C N 2.014 121.450 119.300 0.228 0.000 3.284 70 C HA 0.277 4.737 4.460 0.000 0.000 0.338 70 C C 1.238 176.007 174.990 -0.367 0.000 1.237 70 C CA -0.883 58.194 59.018 0.099 0.000 1.276 70 C CB 1.834 29.700 27.740 0.211 0.000 1.601 70 C HN 0.666 nan 8.230 nan 0.000 0.494 71 K N 0.894 120.792 120.400 -0.836 0.000 2.127 71 K HA -0.200 4.120 4.320 0.000 0.000 0.212 71 K C 1.367 177.647 176.600 -0.534 0.000 1.050 71 K CA 2.842 58.428 56.287 -1.169 0.000 0.929 71 K CB -0.553 31.597 32.500 -0.583 0.000 0.715 71 K HN 0.934 nan 8.250 nan 0.000 0.457 72 D N -1.287 118.950 120.400 -0.272 0.000 2.144 72 D HA -0.057 4.583 4.640 0.000 0.000 0.207 72 D C 2.245 178.499 176.300 -0.077 0.000 0.970 72 D CA 2.044 55.961 54.000 -0.139 0.000 0.853 72 D CB -0.882 39.862 40.800 -0.094 0.000 1.007 72 D HN 0.591 nan 8.370 nan 0.000 0.469 73 T N -0.602 113.927 114.554 -0.041 0.000 2.896 73 T HA -0.050 4.300 4.350 0.000 0.000 0.263 73 T C 1.000 175.716 174.700 0.027 0.000 1.050 73 T CA -0.052 62.051 62.100 0.004 0.000 1.140 73 T CB -0.375 68.512 68.868 0.033 0.000 0.877 73 T HN -0.062 nan 8.240 nan 0.000 0.457 74 L N 4.027 125.283 121.223 0.055 0.000 2.360 74 L HA 0.425 4.765 4.340 0.000 0.000 0.276 74 L C -2.490 174.449 176.870 0.115 0.000 1.121 74 L CA -2.213 52.699 54.840 0.120 0.000 0.845 74 L CB 0.547 42.756 42.059 0.250 0.000 1.143 74 L HN 0.055 nan 8.230 nan 0.000 0.452 75 P HA 0.221 nan 4.420 nan 0.000 0.280 75 P C -0.591 176.747 177.300 0.063 0.000 1.244 75 P CA -0.105 63.031 63.100 0.060 0.000 0.784 75 P CB 0.577 32.299 31.700 0.037 0.000 0.913 76 N N 1.188 119.923 118.700 0.059 0.000 2.756 76 N HA -0.276 4.464 4.740 0.000 0.000 0.248 76 N C 0.204 175.737 175.510 0.039 0.000 1.062 76 N CA 0.486 53.555 53.050 0.031 0.000 0.696 76 N CB -1.910 36.570 38.487 -0.011 0.000 0.946 76 N HN 0.521 nan 8.380 nan 0.000 0.548 77 Y N 0.533 120.816 120.300 -0.027 0.000 2.089 77 Y HA -0.108 4.442 4.550 0.000 0.000 0.282 77 Y C 1.959 177.836 175.900 -0.038 0.000 1.139 77 Y CA 2.085 60.175 58.100 -0.017 0.000 1.123 77 Y CB -0.062 38.404 38.460 0.009 0.000 0.980 77 Y HN 0.265 nan 8.280 nan 0.000 0.493 78 E N 0.069 120.259 120.200 -0.016 0.000 2.118 78 E HA -0.208 4.142 4.350 0.000 0.000 0.195 78 E C 2.275 178.761 176.600 -0.189 0.000 0.992 78 E CA 1.338 57.657 56.400 -0.136 0.000 0.804 78 E CB -0.402 29.315 29.700 0.028 0.000 0.741 78 E HN 0.583 nan 8.360 nan 0.000 0.458 79 E N 0.795 120.907 120.200 -0.147 0.000 2.028 79 E HA -0.142 4.208 4.350 0.000 0.000 0.190 79 E C 2.268 178.700 176.600 -0.279 0.000 0.984 79 E CA 1.295 57.597 56.400 -0.164 0.000 0.800 79 E CB -0.113 29.518 29.700 -0.115 0.000 0.758 79 E HN 0.179 nan 8.360 nan 0.000 0.448 80 K N -0.273 119.908 120.400 -0.365 0.000 2.074 80 K HA -0.101 4.219 4.320 0.000 0.000 0.209 80 K C 2.194 178.245 176.600 -0.915 0.000 1.048 80 K CA 1.305 57.176 56.287 -0.695 0.000 0.926 80 K CB -0.897 31.247 32.500 -0.593 0.000 0.713 80 K HN 0.375 nan 8.250 nan 0.000 0.444 81 I N 0.931 121.179 120.570 -0.538 0.000 2.226 81 I HA -0.126 4.044 4.170 0.000 0.000 0.245 81 I C 1.629 177.660 176.117 -0.144 0.000 1.100 81 I CA 1.136 62.265 61.300 -0.286 0.000 1.374 81 I CB -0.477 37.229 38.000 -0.491 0.000 1.057 81 I HN 0.057 nan 8.210 nan 0.000 0.413 85 F N 2.213 122.289 119.950 0.211 0.000 2.789 85 F HA 0.309 4.836 4.527 0.000 0.000 0.300 85 F C 0.933 176.775 175.800 0.069 0.000 1.132 85 F CA 0.389 58.438 58.000 0.081 0.000 1.404 85 F CB -0.168 38.819 39.000 -0.023 0.000 1.114 85 F HN -0.169 nan 8.300 nan 0.000 0.584 86 E N 1.846 122.098 120.200 0.087 0.000 2.344 86 E HA -0.042 4.309 4.350 0.000 0.000 0.270 86 E C 0.033 176.697 176.600 0.106 0.000 1.021 86 E CA -0.170 56.249 56.400 0.032 0.000 0.887 86 E CB 0.479 30.211 29.700 0.054 0.000 0.997 86 E HN 0.271 nan 8.360 nan 0.000 0.429 87 E N 4.633 124.845 120.200 0.020 0.000 2.417 87 E HA -0.057 4.293 4.350 0.000 0.000 0.261 87 E C -0.471 176.193 176.600 0.107 0.000 1.000 87 E CA 0.071 56.510 56.400 0.064 0.000 0.919 87 E CB 0.309 30.087 29.700 0.130 0.000 0.955 87 E HN 0.566 nan 8.360 nan 0.000 0.455 88 H N 2.204 121.263 119.070 -0.018 0.000 2.948 88 H HA 0.491 5.047 4.556 0.000 0.000 0.315 88 H C -1.362 173.927 175.328 -0.064 0.000 1.360 88 H CA -1.040 55.002 56.048 -0.009 0.000 1.125 88 H CB 0.424 30.100 29.762 -0.142 0.000 1.844 88 H HN 0.347 nan 8.280 nan 0.000 0.529 89 L N -1.225 120.011 121.223 0.022 0.000 2.303 89 L HA 0.662 5.002 4.340 0.000 0.000 0.256 89 L C -0.859 175.906 176.870 -0.175 0.000 1.034 89 L CA -0.845 53.931 54.840 -0.108 0.000 0.832 89 L CB 1.977 43.894 42.059 -0.236 0.000 1.403 89 L HN 0.662 nan 8.230 nan 0.000 0.419 90 H N 0.625 119.816 119.070 0.201 0.000 2.731 90 H HA 0.514 5.070 4.556 0.000 0.000 0.368 90 H C 0.096 175.415 175.328 -0.014 0.000 1.168 90 H CA -0.710 55.426 56.048 0.147 0.000 1.181 90 H CB 2.576 32.458 29.762 0.201 0.000 1.743 90 H HN 0.645 nan 8.280 nan 0.000 0.547 91 L N 0.283 121.561 121.223 0.092 0.000 2.599 91 L HA 0.127 4.467 4.340 0.000 0.000 0.230 91 L C -0.017 176.844 176.870 -0.015 0.000 1.141 91 L CA 0.749 55.564 54.840 -0.041 0.000 0.877 91 L CB -0.123 41.884 42.059 -0.087 0.000 1.009 91 L HN 0.411 nan 8.230 nan 0.000 0.447 92 D N -0.802 119.606 120.400 0.012 0.000 2.559 92 D HA 0.252 4.892 4.640 0.000 0.000 0.250 92 D C -0.518 175.689 176.300 -0.155 0.000 1.135 92 D CA -0.651 53.274 54.000 -0.125 0.000 0.955 92 D CB 1.542 42.202 40.800 -0.234 0.000 1.442 92 D HN -0.030 nan 8.370 nan 0.000 0.471 93 E N 0.717 120.757 120.200 -0.267 0.000 2.415 93 E HA 0.055 4.406 4.350 0.000 0.000 0.262 93 E C -0.253 176.210 176.600 -0.227 0.000 1.038 93 E CA 0.408 56.674 56.400 -0.224 0.000 0.921 93 E CB 0.878 30.465 29.700 -0.189 0.000 0.950 93 E HN 0.285 nan 8.360 nan 0.000 0.438 94 E N 3.180 123.287 120.200 -0.156 0.000 2.114 94 E HA 0.287 4.637 4.350 0.000 0.000 0.266 94 E C -1.317 175.187 176.600 -0.160 0.000 0.896 94 E CA -0.460 55.876 56.400 -0.107 0.000 0.750 94 E CB 0.489 30.148 29.700 -0.068 0.000 1.121 94 E HN 0.316 nan 8.360 nan 0.000 0.413 95 I N 4.739 125.222 120.570 -0.146 0.000 2.389 95 I HA 0.476 4.646 4.170 0.000 0.000 0.288 95 I C -0.324 175.719 176.117 -0.123 0.000 0.999 95 I CA -0.720 60.454 61.300 -0.210 0.000 1.129 95 I CB 1.368 39.080 38.000 -0.481 0.000 1.288 95 I HN 0.313 nan 8.210 nan 0.000 0.444 96 R N 4.924 125.350 120.500 -0.124 0.000 2.621 96 R HA 0.421 4.761 4.340 0.000 0.000 0.284 96 R C -1.732 174.596 176.300 0.046 0.000 0.998 96 R CA -0.958 55.108 56.100 -0.057 0.000 0.895 96 R CB 2.448 32.703 30.300 -0.075 0.000 1.195 96 R HN 0.488 nan 8.270 nan 0.000 0.450 97 Y N 4.152 124.400 120.300 -0.088 0.000 2.326 97 Y HA 0.360 4.910 4.550 0.000 0.000 0.331 97 Y C -0.658 175.197 175.900 -0.076 0.000 0.962 97 Y CA -1.719 56.342 58.100 -0.065 0.000 1.167 97 Y CB 0.969 39.386 38.460 -0.073 0.000 1.148 97 Y HN 0.418 nan 8.280 nan 0.000 0.463 98 I N 8.293 128.891 120.570 0.047 0.000 2.379 98 I HA 0.069 4.239 4.170 0.000 0.000 0.290 98 I C 0.879 176.799 176.117 -0.328 0.000 1.063 98 I CA 0.174 61.406 61.300 -0.113 0.000 1.351 98 I CB 0.830 38.855 38.000 0.042 0.000 1.410 98 I HN 0.789 nan 8.210 nan 0.000 0.505 99 L N 3.989 124.955 121.223 -0.428 0.000 2.316 99 L HA 0.226 4.566 4.340 0.000 0.000 0.207 99 L C 0.663 177.411 176.870 -0.203 0.000 1.070 99 L CA 0.618 55.182 54.840 -0.459 0.000 0.820 99 L CB 0.106 41.756 42.059 -0.681 0.000 0.992 99 L HN 0.545 nan 8.230 nan 0.000 0.466 100 E N -0.944 119.164 120.200 -0.153 0.000 2.413 100 E HA 0.484 4.834 4.350 0.000 0.000 0.277 100 E C -0.294 176.275 176.600 -0.052 0.000 0.958 100 E CA 0.348 56.743 56.400 -0.008 0.000 0.779 100 E CB 2.376 32.163 29.700 0.145 0.000 1.278 100 E HN 0.124 nan 8.360 nan 0.000 0.456 101 G N 1.417 110.272 108.800 0.091 0.000 2.539 101 G HA2 -0.115 3.845 3.960 0.000 0.000 0.256 101 G HA3 -0.115 3.845 3.960 0.000 0.000 0.256 101 G C -0.485 174.416 174.900 0.002 0.000 1.233 101 G CA 0.169 45.317 45.100 0.080 0.000 0.936 101 G HN 1.406 nan 8.290 nan 0.000 0.571 102 S N -2.165 113.513 115.700 -0.036 0.000 2.611 102 S HA 0.924 5.394 4.470 0.000 0.000 0.270 102 S C -0.129 174.416 174.600 -0.093 0.000 1.131 102 S CA 0.400 58.580 58.200 -0.034 0.000 0.826 102 S CB 1.343 64.519 63.200 -0.040 0.000 1.095 102 S HN 2.866 nan 8.310 nan 0.000 0.461 103 G N -0.257 108.468 108.800 -0.124 0.000 2.489 103 G HA2 0.589 4.549 3.960 0.000 0.000 0.305 103 G HA3 0.589 4.549 3.960 0.000 0.000 0.305 103 G C -2.659 172.027 174.900 -0.357 0.000 1.311 103 G CA -0.633 44.256 45.100 -0.352 0.000 0.813 103 G HN 0.659 nan 8.290 nan 0.000 0.480 104 Y N -0.505 119.578 120.300 -0.361 0.000 2.391 104 Y HA 0.697 5.247 4.550 0.000 0.000 0.341 104 Y C -0.766 174.930 175.900 -0.340 0.000 0.965 104 Y CA -1.345 56.613 58.100 -0.237 0.000 1.067 104 Y CB 1.978 40.297 38.460 -0.235 0.000 1.199 104 Y HN 0.354 nan 8.280 nan 0.000 0.450 105 F N 2.874 122.939 119.950 0.192 0.000 2.427 105 F HA 0.414 4.941 4.527 0.000 0.000 0.346 105 F C -0.170 175.665 175.800 0.058 0.000 1.120 105 F CA -0.905 57.215 58.000 0.200 0.000 1.033 105 F CB 1.120 40.239 39.000 0.198 0.000 1.126 105 F HN 0.364 nan 8.300 nan 0.000 0.462 106 D N 2.820 123.316 120.400 0.159 0.000 2.192 106 D HA 0.562 5.202 4.640 0.000 0.000 0.246 106 D C -0.635 175.861 176.300 0.327 0.000 1.042 106 D CA -0.144 53.880 54.000 0.040 0.000 0.847 106 D CB 2.210 42.762 40.800 -0.415 0.000 1.186 106 D HN 0.316 nan 8.370 nan 0.000 0.461 107 V N -0.549 119.611 119.914 0.410 0.000 2.962 107 V HA 0.640 4.760 4.120 0.000 0.000 0.313 107 V C -0.344 175.955 176.094 0.341 0.000 1.099 107 V CA -1.133 61.415 62.300 0.413 0.000 0.971 107 V CB 2.431 34.375 31.823 0.203 0.000 1.028 107 V HN 0.275 nan 8.190 nan 0.000 0.430 108 R N 2.769 123.337 120.500 0.114 0.000 2.390 108 R HA 0.369 4.709 4.340 0.000 0.000 0.291 108 R C -0.288 176.040 176.300 0.046 0.000 1.070 108 R CA -0.216 55.829 56.100 -0.092 0.000 1.014 108 R CB 1.245 31.422 30.300 -0.205 0.000 1.007 108 R HN 1.094 nan 8.270 nan 0.000 0.466 109 D N 1.387 121.814 120.400 0.044 0.000 2.478 109 D HA 0.064 4.704 4.640 0.000 0.000 0.274 109 D C 0.415 176.762 176.300 0.080 0.000 1.234 109 D CA -0.398 53.658 54.000 0.093 0.000 1.069 109 D CB 0.734 41.630 40.800 0.159 0.000 1.113 109 D HN 0.188 nan 8.370 nan 0.000 0.571 110 K N -1.301 119.145 120.400 0.077 0.000 2.283 110 K HA -0.055 4.265 4.320 0.000 0.000 0.202 110 K C 1.186 177.802 176.600 0.027 0.000 1.048 110 K CA 0.834 57.146 56.287 0.041 0.000 0.948 110 K CB 0.118 32.628 32.500 0.016 0.000 0.742 110 K HN 0.322 nan 8.250 nan 0.000 0.458 111 E N 0.754 120.975 120.200 0.036 0.000 2.419 111 E HA -0.019 4.331 4.350 0.000 0.000 0.190 111 E C -0.650 175.943 176.600 -0.011 0.000 1.040 111 E CA -0.059 56.349 56.400 0.012 0.000 0.900 111 E CB -0.322 29.385 29.700 0.013 0.000 1.054 111 E HN 0.238 nan 8.360 nan 0.000 0.462 112 D N 0.628 121.013 120.400 -0.025 0.000 2.870 112 D HA -0.157 4.483 4.640 0.000 0.000 0.228 112 D C -0.387 175.812 176.300 -0.170 0.000 1.147 112 D CA 0.997 54.928 54.000 -0.116 0.000 0.757 112 D CB -0.939 39.789 40.800 -0.120 0.000 1.091 112 D HN 0.414 nan 8.370 nan 0.000 0.429 113 K N -0.605 119.765 120.400 -0.049 0.000 2.123 113 K HA 0.380 4.700 4.320 0.000 0.000 0.259 113 K C 0.173 176.814 176.600 0.069 0.000 0.960 113 K CA -0.630 55.675 56.287 0.030 0.000 0.872 113 K CB 1.014 33.635 32.500 0.202 0.000 1.079 113 K HN -0.007 nan 8.250 nan 0.000 0.440 114 W N 2.836 124.198 121.300 0.104 0.000 2.304 114 W HA 0.236 4.896 4.660 0.000 0.000 0.313 114 W C 0.102 176.592 176.519 -0.048 0.000 1.323 114 W CA -0.492 56.867 57.345 0.022 0.000 1.223 114 W CB 0.400 29.856 29.460 -0.007 0.000 1.237 114 W HN 0.242 nan 8.180 nan 0.000 0.535 115 I N 3.883 124.542 120.570 0.147 0.000 2.404 115 I HA 0.349 4.519 4.170 0.000 0.000 0.293 115 I C 0.089 176.109 176.117 -0.162 0.000 0.992 115 I CA -1.209 59.986 61.300 -0.175 0.000 1.149 115 I CB 1.640 39.458 38.000 -0.303 0.000 1.315 115 I HN 0.309 nan 8.210 nan 0.000 0.446 116 R N 7.003 127.244 120.500 -0.431 0.000 2.294 116 R HA 0.640 4.980 4.340 0.000 0.000 0.319 116 R C -1.356 174.492 176.300 -0.753 0.000 0.984 116 R CA -0.411 55.320 56.100 -0.615 0.000 0.861 116 R CB 0.922 30.690 30.300 -0.885 0.000 1.104 116 R HN 0.595 nan 8.270 nan 0.000 0.451 117 I N 3.408 123.769 120.570 -0.349 0.000 2.355 117 I HA 0.202 4.372 4.170 0.000 0.000 0.288 117 I C 0.290 176.411 176.117 0.008 0.000 0.999 117 I CA -0.458 60.732 61.300 -0.182 0.000 1.163 117 I CB 1.786 39.790 38.000 0.007 0.000 1.316 117 I HN 0.631 nan 8.210 nan 0.000 0.454 121 K N 0.424 120.879 120.400 0.091 0.000 2.491 121 K HA 0.108 4.428 4.320 0.000 0.000 0.279 121 K C 0.773 177.451 176.600 0.131 0.000 1.026 121 K CA 1.768 58.097 56.287 0.070 0.000 1.070 121 K CB -0.239 32.295 32.500 0.058 0.000 0.887 121 K HN 0.738 nan 8.250 nan 0.000 0.481 122 G N 3.152 112.054 108.800 0.170 0.000 2.213 122 G HA2 -0.198 3.762 3.960 0.000 0.000 0.236 122 G HA3 -0.198 3.762 3.960 0.000 0.000 0.236 122 G C -0.185 174.919 174.900 0.339 0.000 0.991 122 G CA 0.167 45.447 45.100 0.300 0.000 0.629 122 G HN 0.699 nan 8.290 nan 0.000 0.517 126 T N 7.255 121.791 114.554 -0.029 0.000 2.812 126 T HA 0.647 4.997 4.350 0.000 0.000 0.282 126 T C -1.116 173.504 174.700 -0.134 0.000 0.990 126 T CA -0.477 61.592 62.100 -0.050 0.000 0.960 126 T CB 0.730 69.672 68.868 0.123 0.000 0.948 126 T HN 0.413 nan 8.240 nan 0.000 0.438 127 L N 7.791 128.893 121.223 -0.201 0.000 2.282 127 L HA 0.498 4.838 4.340 0.000 0.000 0.288 127 L C -1.971 174.764 176.870 -0.226 0.000 1.033 127 L CA -2.324 52.375 54.840 -0.235 0.000 0.807 127 L CB 1.575 43.418 42.059 -0.360 0.000 1.209 127 L HN 0.487 nan 8.230 nan 0.000 0.423 128 P HA 0.104 nan 4.420 nan 0.000 0.274 128 P C -0.475 176.645 177.300 -0.301 0.000 1.231 128 P CA -0.449 62.503 63.100 -0.246 0.000 0.790 128 P CB 0.920 32.469 31.700 -0.252 0.000 0.951 129 A N 1.686 124.378 122.820 -0.213 0.000 2.565 129 A HA 0.377 4.697 4.320 0.000 0.000 0.237 129 A C 1.523 178.939 177.584 -0.279 0.000 1.053 129 A CA 0.999 52.931 52.037 -0.175 0.000 0.755 129 A CB -1.553 17.380 19.000 -0.112 0.000 0.980 129 A HN 0.899 nan 8.150 nan 0.000 0.506 130 G N 1.427 110.053 108.800 -0.289 0.000 2.234 130 G HA2 -0.220 3.740 3.960 0.000 0.000 0.235 130 G HA3 -0.220 3.740 3.960 0.000 0.000 0.235 130 G C 0.394 174.887 174.900 -0.678 0.000 0.997 130 G CA 0.161 45.038 45.100 -0.372 0.000 0.623 130 G HN 1.169 nan 8.290 nan 0.000 0.514 131 I N 1.627 121.680 120.570 -0.862 0.000 2.529 131 I HA 0.455 4.625 4.170 0.000 0.000 0.284 131 I C 0.243 176.239 176.117 -0.202 0.000 1.082 131 I CA -0.975 59.911 61.300 -0.690 0.000 1.406 131 I CB 0.295 37.949 38.000 -0.577 0.000 1.405 131 I HN 0.119 nan 8.210 nan 0.000 0.548 132 Y N 7.863 128.146 120.300 -0.027 0.000 2.359 132 Y HA 0.309 4.859 4.550 0.000 0.000 0.334 132 Y C 0.587 176.555 175.900 0.113 0.000 1.058 132 Y CA -0.058 58.036 58.100 -0.010 0.000 1.244 132 Y CB 0.173 38.588 38.460 -0.075 0.000 1.187 132 Y HN 0.492 nan 8.280 nan 0.000 0.510 133 H N 1.963 121.110 119.070 0.127 0.000 2.948 133 H HA 0.793 5.349 4.556 0.000 0.000 0.315 133 H C -1.264 174.034 175.328 -0.050 0.000 1.360 133 H CA -1.403 54.734 56.048 0.149 0.000 1.125 133 H CB 2.032 31.844 29.762 0.083 0.000 1.844 133 H HN 0.719 nan 8.280 nan 0.000 0.529 134 R N 0.258 120.766 120.500 0.013 0.000 2.728 134 R HA 0.618 4.958 4.340 0.000 0.000 0.274 134 R C -2.155 174.283 176.300 0.230 0.000 1.030 134 R CA -0.976 55.115 56.100 -0.015 0.000 0.876 134 R CB 1.772 31.863 30.300 -0.348 0.000 1.259 134 R HN 0.385 nan 8.270 nan 0.000 0.468 135 F N 0.482 120.523 119.950 0.151 0.000 2.578 135 F HA 0.676 5.203 4.527 0.000 0.000 0.311 135 F C -1.364 174.520 175.800 0.140 0.000 1.094 135 F CA -0.266 57.709 58.000 -0.041 0.000 0.923 135 F CB 2.790 41.607 39.000 -0.305 0.000 1.230 135 F HN 0.772 nan 8.300 nan 0.000 0.450 136 T N 6.013 119.861 114.554 -1.176 0.000 2.900 136 T HA 0.557 4.907 4.350 0.000 0.000 0.303 136 T C -0.894 173.033 174.700 -1.288 0.000 1.142 136 T CA -0.639 60.877 62.100 -0.974 0.000 1.007 136 T CB 0.982 69.470 68.868 -0.633 0.000 1.156 136 T HN 0.682 nan 8.240 nan 0.000 0.490 137 L N 3.444 124.245 121.223 -0.705 0.000 2.473 137 L HA 0.318 4.658 4.340 0.000 0.000 0.268 137 L C 0.863 177.522 176.870 -0.351 0.000 1.215 137 L CA -0.453 54.147 54.840 -0.400 0.000 0.823 137 L CB 0.305 42.296 42.059 -0.114 0.000 1.099 137 L HN 0.807 nan 8.230 nan 0.000 0.483 138 D N -0.551 119.634 120.400 -0.358 0.000 2.507 138 D HA 0.064 4.704 4.640 0.000 0.000 0.280 138 D C 0.547 176.793 176.300 -0.090 0.000 1.219 138 D CA -0.453 53.380 54.000 -0.278 0.000 1.085 138 D CB 0.339 40.806 40.800 -0.555 0.000 1.134 138 D HN 0.468 nan 8.370 nan 0.000 0.583 139 E N -1.159 119.029 120.200 -0.019 0.000 2.338 139 E HA -0.099 4.251 4.350 0.000 0.000 0.197 139 E C 1.389 177.993 176.600 0.007 0.000 1.007 139 E CA 0.634 57.038 56.400 0.008 0.000 0.849 139 E CB -0.015 29.703 29.700 0.029 0.000 0.774 139 E HN 0.336 nan 8.360 nan 0.000 0.506 140 K N 0.489 120.891 120.400 0.002 0.000 2.432 140 K HA 0.014 4.334 4.320 0.000 0.000 0.196 140 K C 0.096 176.735 176.600 0.064 0.000 1.038 140 K CA 0.150 56.455 56.287 0.030 0.000 0.986 140 K CB 0.130 32.655 32.500 0.041 0.000 0.782 140 K HN 0.058 nan 8.250 nan 0.000 0.485 141 N N 0.151 118.883 118.700 0.053 0.000 2.727 141 N HA -0.261 4.479 4.740 0.000 0.000 0.249 141 N C -1.241 174.387 175.510 0.197 0.000 1.048 141 N CA 1.209 54.319 53.050 0.100 0.000 0.714 141 N CB -1.415 37.126 38.487 0.090 0.000 0.959 141 N HN 0.341 nan 8.380 nan 0.000 0.544 142 Y N -1.179 119.130 120.300 0.015 0.000 2.424 142 Y HA 0.541 5.091 4.550 0.000 0.000 0.323 142 Y C -1.723 174.190 175.900 0.023 0.000 1.174 142 Y CA -0.792 57.321 58.100 0.022 0.000 1.060 142 Y CB 1.426 39.885 38.460 -0.003 0.000 1.314 142 Y HN -0.094 nan 8.280 nan 0.000 0.439 143 V N 6.935 126.420 119.914 -0.714 0.000 2.851 143 V HA 0.549 4.669 4.120 0.000 0.000 0.307 143 V C -1.744 173.896 176.094 -0.757 0.000 1.129 143 V CA -0.782 61.123 62.300 -0.657 0.000 0.932 143 V CB 2.121 33.828 31.823 -0.193 0.000 1.024 143 V HN 0.781 nan 8.190 nan 0.000 0.426 144 K N 4.791 124.813 120.400 -0.630 0.000 2.358 144 K HA 0.889 5.209 4.320 0.000 0.000 0.260 144 K C -0.687 175.716 176.600 -0.328 0.000 0.956 144 K CA -0.020 56.032 56.287 -0.391 0.000 0.834 144 K CB 1.721 34.058 32.500 -0.271 0.000 1.102 144 K HN 0.974 nan 8.250 nan 0.000 0.431 148 L N 2.229 123.601 121.223 0.248 0.000 2.303 148 L HA 0.735 5.075 4.340 0.000 0.000 0.266 148 L C -0.845 176.227 176.870 0.337 0.000 1.011 148 L CA -0.661 54.327 54.840 0.247 0.000 0.818 148 L CB 1.347 43.332 42.059 -0.123 0.000 1.326 148 L HN 0.511 nan 8.230 nan 0.000 0.435 149 F N -0.391 119.689 119.950 0.217 0.000 2.641 149 F HA 0.506 5.033 4.527 -0.000 0.000 0.308 149 F C -0.784 175.112 175.800 0.161 0.000 1.105 149 F CA -0.821 57.225 58.000 0.077 0.000 0.964 149 F CB 1.713 40.623 39.000 -0.149 0.000 1.294 149 F HN 0.013 nan 8.300 nan 0.000 0.442 150 V N 5.642 125.544 119.914 -0.021 0.000 2.364 150 V HA 0.519 4.639 4.120 0.000 0.000 0.252 150 V C 0.685 176.924 176.094 0.241 0.000 1.075 150 V CA 0.719 63.089 62.300 0.117 0.000 1.033 150 V CB -0.529 31.279 31.823 -0.026 0.000 1.116 150 V HN 1.168 nan 8.190 nan 0.000 0.488 151 G N 4.695 113.654 108.800 0.266 0.000 2.681 151 G HA2 -0.157 3.803 3.960 0.000 0.000 0.220 151 G HA3 -0.157 3.803 3.960 0.000 0.000 0.220 151 G C -0.368 174.576 174.900 0.073 0.000 1.353 151 G CA -0.770 44.441 45.100 0.185 0.000 0.872 151 G HN 0.579 nan 8.290 nan 0.000 0.557 152 E N 1.956 122.065 120.200 -0.152 0.000 2.376 152 E HA 0.275 4.625 4.350 0.000 0.000 0.266 152 E C -1.660 174.311 176.600 -1.048 0.000 1.009 152 E CA -0.800 55.276 56.400 -0.540 0.000 0.902 152 E CB 0.799 30.297 29.700 -0.336 0.000 0.972 152 E HN 0.409 nan 8.360 nan 0.000 0.439 153 P HA 0.125 nan 4.420 nan 0.000 0.275 153 P C -0.516 175.621 177.300 -1.939 0.000 1.228 153 P CA -0.287 61.116 63.100 -2.828 0.000 0.786 153 P CB 0.888 30.783 31.700 -3.008 0.000 0.927 154 V N 3.302 122.116 119.914 -1.832 0.000 2.483 154 V HA 0.205 4.325 4.120 0.000 0.000 0.297 154 V C 0.186 175.827 176.094 -0.755 0.000 1.027 154 V CA -0.238 61.508 62.300 -0.922 0.000 0.855 154 V CB 1.496 33.080 31.823 -0.398 0.000 0.995 154 V HN 0.652 nan 8.190 nan 0.000 0.424 155 W N 1.505 122.677 121.300 -0.213 0.000 3.290 155 W HA 0.105 4.765 4.660 0.000 0.000 0.287 155 W C 1.172 177.673 176.519 -0.030 0.000 1.288 155 W CA -0.487 56.776 57.345 -0.136 0.000 1.725 155 W CB 0.197 29.589 29.460 -0.113 0.000 1.103 155 W HN 0.459 nan 8.180 nan 0.000 0.670 156 T N 4.251 118.875 114.554 0.116 0.000 2.822 156 T HA -0.017 4.333 4.350 0.000 0.000 0.288 156 T C -1.999 172.718 174.700 0.028 0.000 0.991 156 T CA -0.640 61.448 62.100 -0.020 0.000 1.176 156 T CB 0.183 68.939 68.868 -0.187 0.000 0.951 156 T HN -0.194 nan 8.240 nan 0.000 0.526 157 P HA 0.338 nan 4.420 nan 0.000 0.286 157 P C -1.356 175.664 177.300 -0.466 0.000 1.261 157 P CA -0.731 62.242 63.100 -0.212 0.000 0.821 157 P CB 0.635 32.133 31.700 -0.338 0.000 1.013 158 Y N 0.761 121.069 120.300 0.014 0.000 2.376 158 Y HA 0.275 4.825 4.550 0.000 0.000 0.326 158 Y C 0.688 176.693 175.900 0.176 0.000 0.970 158 Y CA -0.662 57.500 58.100 0.103 0.000 1.248 158 Y CB 0.672 39.181 38.460 0.082 0.000 1.117 158 Y HN 0.219 nan 8.280 nan 0.000 0.476 159 N N 2.988 121.843 118.700 0.258 0.000 2.492 159 N HA 0.052 4.792 4.740 0.000 0.000 0.262 159 N C 0.229 175.879 175.510 0.233 0.000 1.202 159 N CA -0.185 52.993 53.050 0.215 0.000 0.926 159 N CB 0.671 39.231 38.487 0.122 0.000 1.078 159 N HN 0.604 nan 8.380 nan 0.000 0.454 160 R N 2.586 123.177 120.500 0.152 0.000 2.585 160 R HA 0.074 4.414 4.340 0.000 0.000 0.275 160 R C -1.906 174.402 176.300 0.014 0.000 1.018 160 R CA -0.827 55.277 56.100 0.006 0.000 1.072 160 R CB 0.134 30.151 30.300 -0.472 0.000 0.953 160 R HN 0.418 nan 8.270 nan 0.000 0.419 161 P HA 0.139 nan 4.420 nan 0.000 0.276 161 P C -1.310 176.148 177.300 0.262 0.000 1.235 161 P CA -0.216 62.954 63.100 0.117 0.000 0.772 161 P CB 1.704 33.452 31.700 0.080 0.000 0.871 162 A N 2.494 125.562 122.820 0.413 0.000 2.806 162 A HA 0.177 4.497 4.320 0.000 0.000 0.266 162 A C 0.812 178.601 177.584 0.342 0.000 0.926 162 A CA -0.394 51.914 52.037 0.452 0.000 1.068 162 A CB -0.112 19.228 19.000 0.566 0.000 1.189 162 A HN 0.387 nan 8.150 nan 0.000 0.481 163 D N 0.179 120.732 120.400 0.255 0.000 2.317 163 D HA -0.110 4.530 4.640 0.000 0.000 0.211 163 D C 1.571 177.911 176.300 0.066 0.000 0.966 163 D CA 1.090 55.195 54.000 0.174 0.000 0.876 163 D CB -0.069 40.834 40.800 0.172 0.000 0.927 163 D HN 0.856 nan 8.370 nan 0.000 0.519 164 H N -0.233 118.780 119.070 -0.096 0.000 2.529 164 H HA -0.015 4.541 4.556 -0.000 0.000 0.277 164 H C 0.287 175.488 175.328 -0.212 0.000 0.999 164 H CA -0.058 55.871 56.048 -0.198 0.000 1.256 164 H CB -0.487 29.091 29.762 -0.307 0.000 1.402 164 H HN -0.065 nan 8.280 nan 0.000 0.566 165 F N 2.390 121.962 119.950 -0.629 0.000 2.518 165 F HA 0.021 4.548 4.527 0.000 0.000 0.359 165 F C 1.785 177.458 175.800 -0.211 0.000 1.118 165 F CA 0.228 57.915 58.000 -0.521 0.000 1.287 165 F CB 0.645 39.356 39.000 -0.483 0.000 1.132 165 F HN 0.086 nan 8.300 nan 0.000 0.587 166 D N 2.225 122.663 120.400 0.065 0.000 2.158 166 D HA -0.229 4.411 4.640 0.000 0.000 0.197 166 D C 2.061 178.391 176.300 0.051 0.000 0.995 166 D CA 1.799 55.830 54.000 0.051 0.000 0.846 166 D CB 0.070 40.898 40.800 0.047 0.000 0.941 166 D HN 0.563 nan 8.370 nan 0.000 0.456 167 A N -0.090 122.756 122.820 0.042 0.000 1.933 167 A HA -0.155 4.165 4.320 0.000 0.000 0.218 167 A C 2.214 179.820 177.584 0.036 0.000 1.175 167 A CA 1.813 53.856 52.037 0.011 0.000 0.628 167 A CB -0.559 18.410 19.000 -0.052 0.000 0.814 167 A HN 0.199 nan 8.150 nan 0.000 0.444 168 R N -0.200 120.324 120.500 0.039 0.000 2.062 168 R HA -0.027 4.313 4.340 0.000 0.000 0.229 168 R C 1.812 178.172 176.300 0.099 0.000 1.128 168 R CA 1.935 58.064 56.100 0.049 0.000 0.960 168 R CB -1.068 29.240 30.300 0.014 0.000 0.855 168 R HN 0.209 nan 8.270 nan 0.000 0.432 169 V N 1.231 121.187 119.914 0.070 0.000 2.287 169 V HA -0.286 3.834 4.120 0.000 0.000 0.248 169 V C 2.307 178.442 176.094 0.068 0.000 1.053 169 V CA 2.028 64.364 62.300 0.061 0.000 1.027 169 V CB -0.568 31.280 31.823 0.042 0.000 0.646 169 V HN 0.393 nan 8.190 nan 0.000 0.447 170 Q N -1.196 118.650 119.800 0.078 0.000 2.119 170 Q HA -0.102 4.239 4.340 0.000 0.000 0.201 170 Q C 1.248 177.328 176.000 0.134 0.000 0.972 170 Q CA 0.952 56.807 55.803 0.086 0.000 0.847 170 Q CB -0.432 28.347 28.738 0.068 0.000 0.903 170 Q HN 0.711 nan 8.270 nan 0.000 0.433 174 F N 3.757 123.624 119.950 -0.140 0.000 2.134 174 F HA 0.225 4.752 4.527 -0.000 0.000 0.299 174 F C 1.739 177.421 175.800 -0.196 0.000 1.097 174 F CA 2.029 59.942 58.000 -0.145 0.000 1.264 174 F CB -0.301 38.623 39.000 -0.127 0.000 1.001 174 F HN 0.307 nan 8.300 nan 0.000 0.479 175 L N 0.258 121.267 121.223 -0.356 0.000 2.083 175 L HA -0.219 4.122 4.340 0.000 0.000 0.209 175 L C 2.343 179.015 176.870 -0.330 0.000 1.083 175 L CA 1.673 56.261 54.840 -0.420 0.000 0.752 175 L CB -0.807 41.053 42.059 -0.331 0.000 0.899 175 L HN 0.242 nan 8.230 nan 0.000 0.433 176 E N -0.163 119.896 120.200 -0.234 0.000 2.209 176 E HA -0.174 4.176 4.350 0.000 0.000 0.196 176 E C 2.057 178.539 176.600 -0.196 0.000 0.993 176 E CA 1.007 57.305 56.400 -0.169 0.000 0.819 176 E CB -0.204 29.430 29.700 -0.111 0.000 0.745 176 E HN 0.569 nan 8.360 nan 0.000 0.477 177 G N 1.209 109.843 108.800 -0.278 0.000 2.880 177 G HA2 -0.086 3.874 3.960 0.000 0.000 0.209 177 G HA3 -0.086 3.874 3.960 0.000 0.000 0.209 177 G C 0.825 175.545 174.900 -0.299 0.000 1.157 177 G CA 0.608 45.553 45.100 -0.259 0.000 0.779 177 G HN 0.269 nan 8.290 nan 0.000 0.539 178 T N -2.112 112.208 114.554 -0.391 0.000 2.897 178 T HA 0.722 5.072 4.350 0.000 0.000 0.278 178 T C 0.714 175.308 174.700 -0.177 0.000 0.981 178 T CA -0.120 61.796 62.100 -0.306 0.000 0.973 178 T CB 1.804 70.439 68.868 -0.387 0.000 1.092 178 T HN 0.305 nan 8.240 nan 0.000 0.543 179 A N 0.000 122.751 122.820 -0.116 0.000 2.254 179 A HA 0.000 4.320 4.320 0.000 0.000 0.244 179 A CA 0.000 51.995 52.037 -0.070 0.000 0.836 179 A CB 0.000 18.974 19.000 -0.043 0.000 0.831 179 A HN 0.000 nan 8.150 nan 0.000 0.486